Pull request for Boresch restraint calculation.#304

Merged

mjschnie merged 25 commits into

SchniedersLab:masterfrom

acthiel212:pullrequest

Apr 16, 2026

Commits on Oct 23, 2025

Added support to RBE Estimator to move select residues to discrete end states when performing free energy estimates at other specified sites.
acthiel212
committed

Commits on Nov 13, 2025

Added support for selection of chain IDs to RB estimator
acthiel212
committed

Commits on Dec 3, 2025

Updated RBE so that the option to select discrete state residues could be left empty without error
acthiel212
committed

Commits on Feb 11, 2026

Commits on Feb 13, 2026

Commits on Feb 16, 2026

removed bonding requirements, added com calculation for non-hydrogen atoms only, updated coord system origin
minouemmad
committed